1-[7-(2,6-dimethoxyphenyl)-9-methoxy-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl]-2-[3-(trifluoromethyl)phenyl]ethan-1-one

• ChemBase编号: 714390
• 分子式: C27H26F3NO5
• 平均质量: 501.4942496
• 单一同位素质量: 501.1763076
• SMILES: c12c(c(cc(c3c(OC)cccc3OC)c2)OC)OCCN(C(=O)Cc2cc(C(F)(F)F)ccc2)C1
• Canonical SMILES: COc1cc(cc2c1OCCN(C2)C(=O)Cc1cccc(c1)C(F)(F)F)c1c(OC)cccc1OC
• InChI: InChI=1S/C27H26F3NO5/c1-33-21-8-5-9-22(34-2)25(21)18-14-19-16-31(10-11-36-26(19)23(15-18)35-3)24(32)13-17-6-4-7-20(12-17)27(28,29)30/h4-9,12,14-15H,10-11,13,16H2,1-3H3
• InChIKey: LIXHCTSGJKKZSD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[7-(2,6-dimethoxyphenyl)-9-methoxy-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl]-2-[3-(trifluoromethyl)phenyl]ethan-1-one
• IUPAC传统名: 1-[7-(2,6-dimethoxyphenyl)-9-methoxy-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-2-[3-(trifluoromethyl)phenyl]ethanone
• 别名: 7-(2,6-dimethoxyphenyl)-9-methoxy-4-{[3-(trifluoromethyl)phenyl]acetyl}-2,3,4,5-tetrahydro-1,4-benzoxazepine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 4.6987405
• LogD (pH = 7.4): 4.6987405
• Log P: 4.6987405
• 摩尔折射率: 128.5875 cm^3
• 极化性: 49.75479 Å^3
• 极化表面积: 57.23 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 4.06
• LOG S: -6.08
• 极化表面积: 57.23 Å^2
• 可自由旋转的化学键: 3